1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 620729
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)C)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-22-12-16(11-21-22)13-24-8-5-19(6-9-24)17(26)25(18(27)23(19)2)14-15-4-3-7-20-10-15/h3-4,7,10-12H,5-6,8-9,13-14H2,1-2H3
• InChIKey: HUVFDQACEWMHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7212586
• LogD (pH = 7.4): -0.8784609
• Log P: -0.08878119
• 摩尔折射率: 112.3021 cm^3
• 极化性: 38.512367 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.0
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4